Structure database (LMSD)

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LM IDLMST01031033
Common NameAplysterol
Systematic Name(25S)-24R,26-dimethylcholest-5-en-3β-ol
Synonyms(25S)-26-methylcampest-5-en-3β-ol
Exact Mass
414.3862 (neutral)    Calculate m/z:
FormulaC29H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
AbbrevST 29:1;O
PubChem CID14283090
CHEBI ID173000
InChIKeyKBCUEZZDVQYXRC-VMQVIPOFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H50O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t19-,20+,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1
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SMILES
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](C)[C@]([H])(CC)C)CC[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
466.97Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.31Molar
Refractivity
128.73